MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00072430

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C1NC(=O)NC(C)=C1C(=O)C

InChI:

InChI=1/C16H20N2O5/c1-8-13(9(2)19)14(18-16(20)17-8)10-6-11(21-3)15(23-5)12(7-10)22-4/h6-7,14H,1-5H3,(H2,17,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0136 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.59924	SlogP: 2.0248	Reactive groups: 1

Topological Properties
Globularity: 0.168227	Sterimol/B1: 2.83984	Sterimol/B2: 5.64531	Sterimol/B3: 5.77475
Sterimol/B4: 5.77645	Sterimol/L: 14.0145

Surface and Volume Properties
Accessible surface: 544.848	Positive charged surface: 408.385	Negative charged surface: 136.463	Volume: 298.5
Hydrophobic surface: 406.885	Hydrophilic surface: 137.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.